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A review on molecular topology: applying graph theory to drug discovery and design

机译:分子拓扑学综述:将图论应用于药物发现和设计

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摘要

Molecular topology is an application of graph theory and statistics in fields like chemistry, biology, and pharmacology, in which the molecular structure matters. Its scope is the topological characterization of molecules by means of numerical invariants, called topological indices, which are the main ingredients of the molecular topological models. These are statistical models that are instrumental in the discovery of new applications of naturally occurring molecules, as well as in the design of synthetic molecules with specific chemical, biological, or pharmacological properties. In this review, we focus on pharmacology, which is a novel field of application of molecular topology. Besides summarizing some recent developments, we also seek to bring closer this interesting biomedical application of mathematics to an interdisciplinary readership. Keywords Topological indices - Molecular topological models - Discovery of new drugs
机译:分子拓扑是图论和统计学在分子结构至关重要的化学,生物学和药理学领域的应用。它的范围是通过称为拓扑指数的数值不变量来对分子进行拓扑表征,这是分子拓扑模型的主要组成部分。这些是统计模型,可用于发现天然分子的新应用以及设计具有特定化学,生物学或药理特性的合成分子。在这篇综述中,我们专注于药理学,这是分子拓扑学的一个新的应用领域。除了总结最近的一些进展外,我们还寻求使数学的这种有趣的生物医学应用与跨学科的读者群体更加接近。关键词拓扑指数-分子拓扑模型-新药发现

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